CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111201_p0 (12176)

Formula C₃₁H₂₇F₃N₄O₃S₂

MW 624.7

InChIKey MSOUIIHPMJCUNI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.99

logP 8.1021

PSA 140.83

MR 160.734

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.46104

PM7_Total_Energy_ev -7552.36493

PM7_Electronic_Energy_ev -74652.12159

PM7_Dipole_Debye 5.55422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -1.604

PM7_COSMO_Area_square_ang 496.69

PM7_COSMO_Volue_cubic_ang 724.8

PM7_Electron_Affinity_ev 1.604

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -5.3965

PM7_Electronigativity_ev 5.3965

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 3.8394478905735

OPENEYE_Name ~{N}-[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]thiazol-2-yl]benzenesulfonamide

SMILES c1cc(cnc1)C(CNCCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)c4nc(cs4)c5ccc(cc5)C(F)(F)F)O

Canonical_SMILES O[C@H](c1cccnc1)CNCCc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)c1scc(n1)c1ccc(cc1)C(F)(F)F

InChI 1/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2

InChI_3D 1S/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1

AuxInfo 1/0/N:1,6,9,10,2,3,4,5,7,8,11,12,13,14,27,15,28,16,29,17,20,18,19,22,21,23,24,25,30,26,31,39,40,41,32,35,33,34,38,36,37,42,43/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(32,33,34)(40,41)/CRV:43.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;;;d9;s10;d4;s5;s1;;;s2d3;s4d5;s9d10;s7d8;s6d16;s11d12;s13d14;d17s18;s19;s20;s27;;s22s29;s21;d15s16;s25d26;s23;s28s29;;;s30;s31;s31;s31;s17s26;s24s34d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s29;s29;s30;s34;s35;s38;/rC:-.8675,.4975,0;10.7752,-9.6,0;10.954,-11.3257,0;6.0585,-10.2782,0;6.9281,-8.7769,0;;11.775,-9.4964,0;11.9539,-11.2221,0;4.3258,-4.505,0;2.5908,-4.5025,0;4.3244,-5.5102,0;2.5894,-5.5077,0;5.1887,-9.7743,0;6.0583,-8.273,0;-.8675,1.5027,0;.8675,1.5027,0;8.8727,-11.4819,0;10.3698,-10.5141,0;6.9238,-9.7769,0;3.459,-4.0063,0;12.3694,-10.3069,0;.8675,.4975,0;3.4561,-6.0167,0;5.1842,-8.7692,0;9.3751,-10.6172,0;7.7891,-10.2782,0;3.4605,-3.0063,0;3.4619,-2.0063,0;2.5981,-.505,0;1.7328,-.0038,0;13.3641,-10.2038,0;0,2.0104,0;8.7051,-9.873,0;3.4536,-7.7667,0;3.4634,-1.0063,0;3.8176,-9.1332,0;4.8201,-7.4026,0;2.2341,.8615,0;13.261,-9.2091,0;13.4672,-11.1985,0;14.3588,-10.1007,0;7.8936,-11.2771,0;4.3189,-8.2679,0;-1.3001,.2469,0;10.4813,-9.1955,0;10.7493,-11.7819,0;6.0585,-10.7782,0;7.3619,-8.5281,0;0,-.5,0;11.9777,-9.0393,0;12.246,-11.6279,0;4.7588,-4.255,0;2.1585,-4.2513,0;4.7578,-5.7596,0;2.1553,-5.7558,0;4.756,-10.025,0;6.0605,-7.773,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.0762,-11.9386,0;2.9605,-3.0055,0;3.9605,-3.007,0;2.9619,-2.0055,0;3.9619,-2.007,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.0202,-8.016,0;3.8968,-.7569,0;2.7341,.8608,0;

Duplicates CHEMBL111201_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111201_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111201_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111201_p0.sdf

Formula	C₃₁H₂₇F₃N₄O₃S₂
MW	624.7
InChIKey	MSOUIIHPMJCUNI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.99
logP	8.1021
PSA	140.83
MR	160.734
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.46104
PM7_Total_Energy_ev	-7552.36493
PM7_Electronic_Energy_ev	-74652.12159
PM7_Dipole_Debye	5.55422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-1.604
PM7_COSMO_Area_square_ang	496.69
PM7_COSMO_Volue_cubic_ang	724.8
PM7_Electron_Affinity_ev	1.604
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-5.3965
PM7_Electronigativity_ev	5.3965
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	3.8394478905735
OPENEYE_Name	~{N}-[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]thiazol-2-yl]benzenesulfonamide
SMILES	c1cc(cnc1)C(CNCCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)c4nc(cs4)c5ccc(cc5)C(F)(F)F)O
Canonical_SMILES	O[C@H](c1cccnc1)CNCCc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)c1scc(n1)c1ccc(cc1)C(F)(F)F
InChI	1/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2
InChI_3D	1S/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
AuxInfo	1/0/N:1,6,9,10,2,3,4,5,7,8,11,12,13,14,27,15,28,16,29,17,20,18,19,22,21,23,24,25,30,26,31,39,40,41,32,35,33,34,38,36,37,42,43/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(32,33,34)(40,41)/CRV:43.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;;;d9;s10;d4;s5;s1;;;s2d3;s4d5;s9d10;s7d8;s6d16;s11d12;s13d14;d17s18;s19;s20;s27;;s22s29;s21;d15s16;s25d26;s23;s28s29;;;s30;s31;s31;s31;s17s26;s24s34d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s29;s29;s30;s34;s35;s38;/rC:-.8675,.4975,0;10.7752,-9.6,0;10.954,-11.3257,0;6.0585,-10.2782,0;6.9281,-8.7769,0;;11.775,-9.4964,0;11.9539,-11.2221,0;4.3258,-4.505,0;2.5908,-4.5025,0;4.3244,-5.5102,0;2.5894,-5.5077,0;5.1887,-9.7743,0;6.0583,-8.273,0;-.8675,1.5027,0;.8675,1.5027,0;8.8727,-11.4819,0;10.3698,-10.5141,0;6.9238,-9.7769,0;3.459,-4.0063,0;12.3694,-10.3069,0;.8675,.4975,0;3.4561,-6.0167,0;5.1842,-8.7692,0;9.3751,-10.6172,0;7.7891,-10.2782,0;3.4605,-3.0063,0;3.4619,-2.0063,0;2.5981,-.505,0;1.7328,-.0038,0;13.3641,-10.2038,0;0,2.0104,0;8.7051,-9.873,0;3.4536,-7.7667,0;3.4634,-1.0063,0;3.8176,-9.1332,0;4.8201,-7.4026,0;2.2341,.8615,0;13.261,-9.2091,0;13.4672,-11.1985,0;14.3588,-10.1007,0;7.8936,-11.2771,0;4.3189,-8.2679,0;-1.3001,.2469,0;10.4813,-9.1955,0;10.7493,-11.7819,0;6.0585,-10.7782,0;7.3619,-8.5281,0;0,-.5,0;11.9777,-9.0393,0;12.246,-11.6279,0;4.7588,-4.255,0;2.1585,-4.2513,0;4.7578,-5.7596,0;2.1553,-5.7558,0;4.756,-10.025,0;6.0605,-7.773,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.0762,-11.9386,0;2.9605,-3.0055,0;3.9605,-3.007,0;2.9619,-2.0055,0;3.9619,-2.007,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.0202,-8.016,0;3.8968,-.7569,0;2.7341,.8608,0;
Duplicates	CHEMBL111201_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111201_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111201_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111201_p0.sdf